Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations

Michael F. Russo, Dmitry Bedrov, Shashank Singhai, Adri Van Duin

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In this study we have examined the combustion dynamics of 1,5-dinitrobiuret (DNB) and nitric acid using reactive molecular dynamics simulations. Simulations were performed using the ReaxFF force field with parameters that were fitted against quantum mechanical calculations on model compounds/clusters relevant for this particular chemical system. Several different compositions were investigated, at densities of 0.5 and 1.0 g/mL, to examine the reaction kinetics in a dense vapor and liquid phase of these mixtures. Our simulations show that at certain compositions of the mixture reaction kinetics result in a very sharp release of thermal energy, which we associate with spontaneous ignition or hypergolicity. Analysis of key reaction mechanisms responsible for this process is discussed.

Original languageEnglish (US)
Pages (from-to)9216-9223
Number of pages8
JournalJournal of Physical Chemistry A
Volume117
Issue number38
DOIs
StatePublished - Sep 26 2013

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Nitric Acid
nitric acid
Reaction kinetics
Molecular dynamics
molecular dynamics
Computer simulation
reaction kinetics
Thermal energy
Chemical analysis
Ignition
simulation
Vapors
thermal energy
field theory (physics)
ignition
liquid phases
Liquids
vapor phases

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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abstract = "In this study we have examined the combustion dynamics of 1,5-dinitrobiuret (DNB) and nitric acid using reactive molecular dynamics simulations. Simulations were performed using the ReaxFF force field with parameters that were fitted against quantum mechanical calculations on model compounds/clusters relevant for this particular chemical system. Several different compositions were investigated, at densities of 0.5 and 1.0 g/mL, to examine the reaction kinetics in a dense vapor and liquid phase of these mixtures. Our simulations show that at certain compositions of the mixture reaction kinetics result in a very sharp release of thermal energy, which we associate with spontaneous ignition or hypergolicity. Analysis of key reaction mechanisms responsible for this process is discussed.",
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Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations. / Russo, Michael F.; Bedrov, Dmitry; Singhai, Shashank; Van Duin, Adri.

In: Journal of Physical Chemistry A, Vol. 117, No. 38, 26.09.2013, p. 9216-9223.

Research output: Contribution to journalArticle

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AU - Russo, Michael F.

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